Functional concerted motions in the bovine serum retinol-binding protein

The large concerted motions in the apo/holo bovine serum retinol-binding pr otein were studied using molecular dynamics simulation and 'essential dynam ics' analysis. Initially, concerted motions were calculated from conformati onal differences between various crystal structures. The dynamic behaviour of the protein in the configurational space directions, described by these concerted motions, is analysed. This reveals that the large backbone dynami cs of the protein is not influenced by the presence of retinol, Study of fr ee retinol dynamics and retinol in the retinol binding sire reveals that th e protein binds retinol in a favourable conformation, as opposed to what ha s been previously described for the bovine cellular retinol-binding protein .